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Chemical ID: 5594950

Cc1cc(c(c(n1)OCC(=O)NN=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])C#N)COC

Chemical ID:

5594950

Name [?]:

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]oxy]-N-[[5-(3-nitrophenyl)-2-furyl]methyleneamino]acetamide

SMILES [?]:

Cc1cc(c(c(n1)OCC(=O)NN=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])C#N)COC

InChi [?]:

InChI=1/C22H19N5O6/c1-14-8-16(12-31-2)19(10-23)22(25-14)32-13-21(28)26-24-11-18-6-7-20(33-18)15-4-3-5-17(9-15)27(29)30/h3-9,11H,12-13H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,33,22,21,23,16,17,3,25,29,14,31,9,2,20,4,24,15,5,18,10,6,30,13,7,12,26,11,27,28,32,8,19/E:(29,30)/CRV:27.5/rA:33nCCCCCCNOCCONNCCCCCOCCCCCCN+OO-CNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s5;t29;s4;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₅O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	4.07686
Area:	665.512
Solvation:	-12.5609
Coulombic:	-61.305

Bond Count [?]

All:	35
Single:	23
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	449.416
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.32
LogP (Chemaxon):	2.48

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value